ethyl 5-amino-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-5-oxopentanoate

C13H15F4N3O3 — CID 21198241

IUPACethyl 5-amino-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-5-oxopentanoate
SMILESCCOC(=O)C(CCC(N)=O)N(C)c1c(F)c(F)nc(F)c1F
InChIInChI=1S/C13H15F4N3O3/c1-3-23-13(22)6(4-5-7(18)21)20(2)10-8(14)11(16)19-12(17)9(10)15/h6H,3-5H2,1-2H3,(H2,18,21)
InChIKeyZKGANMUEDMNFLS-UHFFFAOYSA-N
MW337.27 g/mol
LogP1.27
Rot. Bonds7

About ethyl 5-amino-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-5-oxopentanoate

ethyl 5-amino-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-5-oxopentanoate (PubChem CID 21198241) has the molecular formula C13H15F4N3O3 and a molecular weight of 337.27 g/mol. Its IUPAC name is ethyl 5-amino-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-amino-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-5-oxopentanoate
PubChem CID21198241
Molecular FormulaC13H15F4N3O3
Molecular Weight337.27 g/mol
Exact Mass337.10
IUPAC Nameethyl 5-amino-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-5-oxopentanoate
SMILESCCOC(=O)C(CCC(N)=O)N(C)c1c(F)c(F)nc(F)c1F
InChIInChI=1S/C13H15F4N3O3/c1-3-23-13(22)6(4-5-7(18)21)20(2)10-8(14)11(16)19-12(17)9(10)15/h6H,3-5H2,1-2H3,(H2,18,21)
InChIKeyZKGANMUEDMNFLS-UHFFFAOYSA-N
XLogP1.27
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(1H-imidazol-5-yl)-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propanoate
CID 21198317
ethyl 2-methyl-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propanoate
CID 21198210
ethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate
CID 21198284
ethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)methyl]prop-2-enoate
CID 10890700
(4S)-4-(dimethylamino)-5-oxohexanamide
CID 59048247
ethyl (2S)-2-(dimethylamino)butanoate
CID 51673671
ethyl 2-[(2-amino-2-oxoethyl)-ethylamino]pentanoate
CID 103102891
ethyl 2-[3-hydroxybutyl(methyl)amino]butanoate
CID 115665703
ethyl 2-bromo-3-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 83197488
ethyl 1-(2,3,5,6-tetrafluoro-4-pyridinyl)piperidine-4-carboxylate
CID 57457177
ethyl 2-benzamido-2-(2,3,5,6-tetrafluoro-4-pyridinyl)acetate
CID 135314125
ethyl 2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetate
CID 116914263

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-5-oxopentanoate?
The IUPAC name of ethyl 5-amino-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-5-oxopentanoate (CID 21198241) is ethyl 5-amino-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-5-oxopentanoate.
What is the SMILES notation for ethyl 5-amino-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-5-oxopentanoate?
The canonical SMILES for ethyl 5-amino-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-5-oxopentanoate is CCOC(=O)C(CCC(N)=O)N(C)c1c(F)c(F)nc(F)c1F.
What is the InChIKey of ethyl 5-amino-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-5-oxopentanoate?
The InChIKey is ZKGANMUEDMNFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4N3O3/c1-3-23-13(22)6(4-5-7(18)21)20(2)10-8(14)11(16)19-12(17)9(10)15/h6H,3-5H2,1-2H3,(H2,18,21).
What are the key properties of ethyl 5-amino-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-5-oxopentanoate?
ethyl 5-amino-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-5-oxopentanoate has a molecular weight of 337.27 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-5-oxopentanoate is sourced from PubChem (CID 21198241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).